@MOLECULE BindingDB_10862 19 19 0 0 0 SMALL NO_CHARGES @ATOM 1 C -5.4606 1.0735 16.4125 C 2 C -6.3071 2.1637 16.1244 C 3 C -5.8068 3.2805 15.4311 C 4 C -4.4626 3.3226 15.0191 C 5 C -3.6069 2.2390 15.3145 C 6 C -4.1108 1.1198 16.0110 C 7 O -5.9108 -1.5738 16.2994 O 8 O -5.2283 -0.5653 18.5914 O 9 S -6.0698 -0.3220 17.2648 S 10 N -7.6965 -0.2721 17.6637 N 11 F -2.3530 2.2551 14.9534 F 12 N -4.0203 4.3981 14.3398 N 13 H -7.2820 2.1513 16.4222 H 14 H -6.4315 4.0621 15.2290 H 15 H -3.4786 0.3392 16.2264 H 16 H -8.1158 -1.0590 18.0525 H 17 H -8.2313 0.5196 17.4798 H 18 H -3.0997 4.4481 14.0304 H 19 H -4.6314 5.1280 14.1418 H @BOND 1 1 2 1 2 1 6 2 3 1 9 1 4 2 3 2 5 3 4 1 6 4 5 2 7 4 12 1 8 5 6 1 9 5 11 1 10 7 9 2 11 8 9 2 12 9 10 am 13 2 13 1 14 3 14 1 15 6 15 1 16 10 16 1 17 10 17 1 18 12 18 1 19 12 19 1 @PROPERTY_DATA Total_Score | 3.9547 Crash | -0.6147 Polar | 2.9522 FragIndex | 1 FragRMSD | 1.202 @MOLECULE BindingDB_11372 18 18 0 0 0 SMALL NO_CHARGES @ATOM 1 O -7.6191 -0.5795 17.2979 O 2 S -6.0877 -0.2280 17.5458 S 3 O -5.8085 0.1486 19.0638 O 4 N -5.1227 -1.5568 17.1973 N 5 O -5.6829 -2.6463 16.7865 O 6 C -5.5363 1.0883 16.5514 C 7 C -6.4114 2.1308 16.1724 C 8 C -5.9478 3.1797 15.3570 C 9 C -4.6126 3.1929 14.9136 C 10 C -3.7365 2.1549 15.2853 C 11 C -4.1953 1.1083 16.1057 C 12 H -4.1885 -1.4083 16.9805 H 13 H -5.2362 -3.3729 17.2711 H 14 H -7.3861 2.1381 16.4849 H 15 H -6.5822 3.9364 15.0884 H 16 H -4.2780 3.9567 14.3220 H 17 H -2.7656 2.1654 14.9634 H 18 H -3.5434 0.3650 16.3732 H @BOND 1 1 2 2 2 2 3 2 3 2 4 1 4 2 6 1 5 4 5 1 6 6 7 1 7 6 11 2 8 7 8 2 9 8 9 1 10 9 10 2 11 10 11 1 12 4 12 1 13 5 13 1 14 7 14 1 15 8 15 1 16 9 16 1 17 10 17 1 18 11 18 1 @PROPERTY_DATA Total_Score | 4.1839 Crash | -0.7906 Polar | 3.1915 FragIndex | 1 FragRMSD | 0.456 @MOLECULE BindingDB_11373 18 18 0 0 0 SMALL NO_CHARGES @ATOM 1 O -7.5575 -0.6368 17.2126 O 2 S -6.0526 -0.2056 17.4957 S 3 O -5.9090 0.1787 19.0325 O 4 N -5.1140 -1.5672 17.2466 N 5 O -5.6950 -2.6544 16.8250 O 6 C -5.4820 1.1102 16.5125 C 7 C -6.3810 2.1329 16.1500 C 8 C -5.9395 3.2181 15.3723 C 9 C -4.5968 3.2886 14.9514 C 10 C -3.7011 2.2548 15.2895 C 11 C -4.1447 1.1608 16.0597 C 12 F -4.1921 4.3057 14.2410 F 13 H -4.1629 -1.4445 17.0814 H 14 H -5.2538 -3.3834 17.2996 H 15 H -7.3585 2.1014 16.4533 H 16 H -6.6065 3.9499 15.1002 H 17 H -2.7272 2.2992 14.9810 H 18 H -3.4777 0.4218 16.3025 H @BOND 1 1 2 2 2 2 3 2 3 2 4 1 4 2 6 1 5 4 5 1 6 6 7 1 7 6 11 2 8 7 8 2 9 8 9 1 10 9 10 2 11 9 12 1 12 10 11 1 13 4 13 1 14 5 14 1 15 7 15 1 16 8 16 1 17 10 17 1 18 11 18 1 @PROPERTY_DATA Total_Score | 4.2900 Crash | -0.7294 Polar | 3.1941 FragIndex | 1 FragRMSD | 0.476 @MOLECULE BindingDB_11387 18 18 0 0 0 SMALL NO_CHARGES @ATOM 1 O -7.5563 -0.4995 17.2602 O 2 S -6.0072 -0.1920 17.4403 S 3 O -5.7957 0.1058 18.9910 O 4 N -5.1307 -1.5912 17.1095 N 5 O -5.7259 -2.6876 16.7528 O 6 C -5.4553 1.1682 16.4865 C 7 C -4.1487 1.1733 15.9440 C 8 C -3.6649 2.2931 15.2332 C 9 C -4.4860 3.4202 15.0405 C 10 C -5.7899 3.4266 15.5703 C 11 C -6.2756 2.3095 16.2901 C 12 F -3.3290 0.1730 16.1450 F 13 F -7.4653 2.3892 16.8208 F 14 F -6.5414 4.4843 15.4060 F 15 F -4.0314 4.4548 14.3846 F 16 F -2.4424 2.2919 14.7734 F 17 H -4.1810 -1.6128 17.3032 H 18 H -5.2522 -3.3835 17.2558 H @BOND 1 1 2 2 2 2 3 2 3 2 4 1 4 2 6 1 5 4 5 1 6 6 7 1 7 6 11 2 8 7 8 2 9 7 12 1 10 8 9 1 11 8 16 1 12 9 10 2 13 9 15 1 14 10 11 1 15 10 14 1 16 11 13 1 17 4 17 1 18 5 18 1 @PROPERTY_DATA Total_Score | 3.9894 Crash | -0.9769 Polar | 3.0881 FragIndex | 1 FragRMSD | 0.464 @MOLECULE BindingDB_12414 17 17 0 0 0 SMALL NO_CHARGES @ATOM 1 C -5.8484 3.2654 15.4264 C 2 C -6.3183 2.1348 16.1174 C 3 C -5.4528 1.0501 16.3762 C 4 C -4.1008 1.1342 15.9927 C 5 C -3.6345 2.2706 15.3007 C 6 C -4.5125 3.3244 14.9868 C 7 N -7.6540 -0.3344 17.5958 N 8 S -5.9992 -0.3485 17.2570 S 9 O -5.9219 -1.6601 16.3459 O 10 O -5.2159 -0.4821 18.6334 O 11 H -6.4851 4.0304 15.2259 H 12 H -7.2669 2.1198 16.4782 H 13 H -3.4503 0.3881 16.2607 H 14 H -2.6563 2.3215 14.9956 H 15 H -4.1832 4.1359 14.4600 H 16 H -8.0436 -1.1498 17.9662 H 17 H -8.2171 0.4003 17.3159 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 3 8 1 6 4 5 1 7 5 6 2 8 7 8 am 9 8 9 2 10 8 10 2 11 1 11 1 12 2 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 7 17 1 @PROPERTY_DATA Total_Score | 3.8942 Crash | -0.4945 Polar | 2.8482 FragIndex | 1 FragRMSD | 1.181 @MOLECULE BindingDB_50025093 17 17 0 0 0 SMALL NO_CHARGES @ATOM 1 S -6.0734 -0.3472 17.3520 S 2 C -5.4533 1.0024 16.4435 C 3 O -5.9267 -1.6144 16.4082 O 4 O -5.2191 -0.6060 18.6648 O 5 N -7.7131 -0.3120 17.6943 N 6 C -6.2766 2.1009 16.1171 C 7 C -4.1034 1.0022 16.0334 C 8 C -4.4057 3.1832 14.9848 C 9 C -5.7534 3.1878 15.3931 C 10 C -3.5829 2.0861 15.3034 C 11 Cl -3.7781 4.4962 14.1212 Cl 12 H -8.2018 -1.1489 17.7447 H 13 H -8.2052 0.5279 17.5935 H 14 H -7.2569 2.1233 16.4042 H 15 H -3.4895 0.2173 16.2646 H 16 H -6.3586 3.9811 15.1680 H 17 H -2.6045 2.0683 15.0076 H @BOND 1 1 2 1 2 1 3 2 3 1 4 2 4 1 5 am 5 2 6 1 6 2 7 2 7 6 9 2 8 7 10 1 9 8 9 1 10 8 10 2 11 8 11 1 12 5 12 1 13 5 13 1 14 6 14 1 15 7 15 1 16 9 16 1 17 10 17 1 @PROPERTY_DATA Total_Score | 4.1329 Crash | -0.4562 Polar | 3.0417 FragIndex | 1 FragRMSD | 1.186 @MOLECULE BindingDB_50155502 19 19 0 0 0 SMALL NO_CHARGES @ATOM 1 S -6.0863 -0.3523 17.3132 S 2 C -3.6015 5.6606 15.3571 C 3 N -3.3538 6.3734 16.2219 N 4 C -5.4835 1.0508 16.4746 C 5 O -5.9278 -1.5804 16.3227 O 6 O -5.2382 -0.6380 18.6218 O 7 N -7.7213 -0.3370 17.6758 N 8 S -3.9355 4.6518 14.1142 S 9 C -6.3207 2.1551 16.2061 C 10 C -4.1406 1.0810 16.0422 C 11 C -4.4853 3.2985 15.0660 C 12 C -5.8251 3.2697 15.5054 C 13 C -3.6478 2.1921 15.3330 C 14 H -8.1683 -1.1906 17.8162 H 15 H -8.2543 0.4302 17.4201 H 16 H -7.2961 2.1582 16.5100 H 17 H -3.5159 0.2908 16.2285 H 18 H -6.4523 4.0537 15.3092 H 19 H -2.6789 2.1842 15.0039 H @BOND 1 1 4 1 2 1 5 2 3 1 6 2 4 1 7 am 5 2 3 3 6 2 8 1 7 4 9 2 8 4 10 1 9 8 11 1 10 9 12 1 11 10 13 2 12 11 12 2 13 11 13 1 14 7 14 1 15 7 15 1 16 9 16 1 17 10 17 1 18 12 18 1 19 13 19 1 @PROPERTY_DATA Total_Score | 4.6715 Crash | -0.6348 Polar | 2.9423 FragIndex | 1 FragRMSD | 1.190